[gmx-users] Negative w problem
lindahl at csb.stanford.edu
Fri Apr 16 18:58:01 CEST 2004
Upgrade to 3.2(.1). I improved the CG minimizer significantly (even in
single prec.) and added an even better L-BFGS method.
Or, if you just want to minimize a system to run dynamics steepest
descent is more than enough.
On Apr 16, 2004, at 5:55 PM, Hua Wong wrote:
> During a CG minimisation, I obtain the error :
> Negative w: -2.046612587870e+15
> z= -2.548360507670e+07
> gpa= 1.347161368257e+07, gpb= 2.001264866334e+08
> a= 0.000000000000e+00, b= 2.602946975128e-08
> EpotA= -1.441275875024e+04, EpotB= -1.441068436024e+04
> Negative number for sqrt encountered (-2046612587870065.500000)
> Terminating minimization
> I read the mailing list about problems like this, and found something
> about double precision. But I do use double precision gromacs.
> Any hint about the negative w ? It is the first time I encounter it.
> What are the possible problems?
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